5-tetradecanoyloxypentadecanoic acid

C29H56O4 — CID 133048370

IUPAC5-tetradecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-15-17-19-21-26-29(32)33-27(24-22-25-28(30)31)23-20-18-16-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyPAJKPPGLRKZBQU-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds26

About 5-tetradecanoyloxypentadecanoic acid

5-tetradecanoyloxypentadecanoic acid (PubChem CID 133048370) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 5-tetradecanoyloxypentadecanoic acid.

Molecular Properties

Compound Name5-tetradecanoyloxypentadecanoic acid
PubChem CID133048370
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name5-tetradecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-15-17-19-21-26-29(32)33-27(24-22-25-28(30)31)23-20-18-16-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyPAJKPPGLRKZBQU-UHFFFAOYSA-N
XLogP9.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-octadecanoyloxyhexadecanoic acid
CID 126457344
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxyicosanoic acid
CID 133048412
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945
9-henicosanoyloxytricosanoic acid
CID 138118110
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 5-tetradecanoyloxypentadecanoic acid?
The IUPAC name of 5-tetradecanoyloxypentadecanoic acid (CID 133048370) is 5-tetradecanoyloxypentadecanoic acid.
What is the SMILES notation for 5-tetradecanoyloxypentadecanoic acid?
The canonical SMILES for 5-tetradecanoyloxypentadecanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-tetradecanoyloxypentadecanoic acid?
The InChIKey is PAJKPPGLRKZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-15-17-19-21-26-29(32)33-27(24-22-25-28(30)31)23-20-18-16-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 5-tetradecanoyloxypentadecanoic acid?
5-tetradecanoyloxypentadecanoic acid has a molecular weight of 468.76 g/mol, XLogP of 9.39, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tetradecanoyloxypentadecanoic acid is sourced from PubChem (CID 133048370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).